N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 508484
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(noc1CNC1CCN(Cc2ncccc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-6-16(7-3-1)20-23-19(26-24-20)14-22-17-9-12-25(13-10-17)15-18-8-4-5-11-21-18/h1-8,11,17,22H,9-10,12-15H2
• InChIKey: ZBEVPALDFITOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22290094
• LogD (pH = 7.4): 1.8234192
• Log P: 2.5247345
• 摩尔折射率: 112.0448 cm^3
• 极化性: 39.62946 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -0.56
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6